Disentangling the contributions of individual cations to magnetic order in a spinel high entropy oxideHigh entropy oxides (HEOs) can possess long-range ordered magnetic states despite their extreme chemical disorder. Very little is known about how the different chemical constituents in HEOs…Mario Ulises González-Rivas, Chun-Fu Chang, Martin Bluschke et al.·May 25, 2026SaveLearn
Experimental and computational diffusion analysis in Ni-X binary and Ni-Al-X (X = Cr, Mo, Ta, W, Re) ternary systemsAn extensive diffusion analysis is presented for binary Ni-X and ternary Ni-Al-X (X = Cr, Mo, Ta, W, Re) systems, which play a crucial role in microstructural evolution and phase stability in…Ankur Srivastava, Suman Sadhu, Satyam Kumar et al.·May 25, 2026SaveLearn
Three-Dimensional Atomic-Scale Structural Transformation in a SrTiO3 Grain BoundaryGrain boundaries (GBs) in complex oxides play critical roles in governing their functional properties, which are intrinsically linked to their three-dimensional (3D) atomic configurations and local…Xiaoyue Gao, Jiake Wei, Bo Han et al.·May 25, 2026SaveLearn
Effects of Band Symmetry on Spin-Dependent Transport in Noncollinear Antiferromagnetic Tunnel JunctionsAntiferromagnetic tunnel junctions (AFMTJs) can exhibit large tunneling magnetoresistance (TMR), making them promising candidates for ultrafast and field-robust spintronic devices. Here, we elucidate…Mohamed Elekhtiar, Ding-Fu Shao, Evgeny Y. Tsymbal·May 25, 2026SaveLearn
Anomalous Subsurface Vacancy Stabilization Dictated by Geometry-Electronic Decoupling on Metal SurfacesVacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an…Yiming Tan, Pai Li·May 25, 2026SaveLearn
General spin models from noncollinear spin density functional theory and spin-cluster expansionWe present a data-efficient framework for constructing general classical spin Hamiltonians by combining the spin-cluster expansion (SCE) with fully self-consistent noncollinear spin density…Tomonori Tanaka, Yoshihiro Gohda·May 25, 2026SaveLearn
Thermal PBE in warm dense matter: Does it matter and is it accurate?Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for the…Kushal Ramakrishna, Mani Lokamani, Zhandos A. Moldabekov et al.·May 24, 2026SaveLearn
Imaging Surface Magnetization in Altermagnetic MnTe FilmsAltermagnets with pronounced spin-splitting band structure, unconventional magnetic and crystal symmetries, and exotic magneto-transport properties have received immense interest in cutting-edge…Ling-Jie Zhou, Senlei Li, Zi-Jie Yan et al.·May 24, 2026SaveLearn
Composition-Driven High-Entropy Alloys with Enhanced Magnetocaloric PropertiesHigh entropy alloys (HEAs) are promising magnetocaloric materials with tunable operating temperature conditions using compositional modifications. Here, we combine experiments and first principles…Nishant Tiwari, Juan Rafael Gomez Quispe, Noorbasha Bhavani Sai et al.·May 24, 2026SaveLearn
Exploring Multi-Transition-Metal NASICON Frameworks as High-Performance Cathodes for Sodium-Ion BatteriesThe search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To identify promising…Santosh Behara, Achinthya Krishna Bheemaguli, Gopalakrishnan Sai Gautam·May 24, 2026SaveLearn
First-principles finite-size correction schemes for point defects of Cu3NPoint defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-principles supercell…Abdul M. Reyes, Sebastian E. Reyes-Lillo, Eduardo Menéndez-Proupin·May 24, 2026SaveLearn
Harmonic Hierarchy of Altermagnetic Spin Splitting from Symmetry-Adapted WavefunctionsAltermagnets combine magnetic compensation with spin-momentum-locked splitting in the absence of spin-orbit coupling, yet existing descriptions, formulated primarily in terms of spin symmetry and…Yixuan Che, Peibo Xu, Haifeng Lv et al.·May 24, 2026SaveLearn
Assessment of a GW-BSE approximation scheme on an asymmetric two-dimensional interacting electron system in a perpendicular magnetic fieldA GW-BSE approximation scheme is assessed by applying it to a model of asymmetric two-dimensional (2D) interacting electron system. The model is assumed to have a parabolic band characterized by two…Xiaoguang Wu·May 24, 2026SaveLearn
Target-Distribution-Guided Cross-Functional Fine-Tuning of Machine-Learning Interatomic PotentialsCross-functional fine-tuning of machine-learning interatomic potentials (MLIPs) is often treated as a relabeling problem, where configurations generated at one density-functional level are relabeled…Yuki Nagai, Bo Thomsen, Motoyuki Shiga·May 24, 2026SaveLearn
Processing-Controlled Structural Uniformity and Oxide-Ion Conduction in Na0.52Bi0.47TiO3 Ceramics Probed by Eu3+ PhotoluminescenceSodium bismuth titanate (NBT) is a promising oxide-ion conductor,but its electrical conductivity is highly sensitive to small changes in A-site stoichiometry and processing history.This sensitivity…Zhouyang He, Xiaoou Sun, Xinyue Wang et al.·May 24, 2026SaveLearn
Efficient cooling by ferroelectric or ferromagnetic hysteresis loopsAn efficient cooling effect is put forward, by means of external electric or magnetic fields along hysteresis loops. A simplified model of hysteresis is used for numerical illustration. The model is…M. Apostol·May 24, 2026SaveLearn
Edge Dislocation Mediated Anomalous Charge Transfer in Face Centered Cubic High Entropy AlloysCharge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between…Gautam Anand, Swarnava Ghosh, Suman Chabri et al.·May 24, 2026SaveLearn
Native defects and erbium impurities in CaWO4We perform hybrid density functional calculation to study the energetics, electronic properties, optical transitions, and migration barriers of native defects in CaWO4. Oxygen and calcium…Minseok Choi, Mark E. Turiansky, BaiQing Zhao et al.·May 24, 2026SaveLearn
Photoluminescence Identification of Multiple Local Eu3+ Environments in BaTiO3 CeramicsBaTiO3 is a model ferroelectric perovskite whose properties are highly sensitive to local structure, defect chemistry, and dopant distribution. However, conventional diffraction mainly probes the…Yutong Cai, Duanting Yan, Hancheng Zhu·May 24, 2026SaveLearn
Odd-Parity Chiral Magnons in Collinear Antiferromagnetic MultiferroicsOdd-parity magnetism represents an intriguing frontier in unconventional magnets; however, its realization has traditionally relied on noncollinear magnetic orders accompanied by broken spin…Quanchao Du, Zhenlong Zhang, Yuanjun Jin et al.·May 24, 2026SaveLearn
DeFecT-FF: a machine learning force field framework for high throughput defect modeling in CdTe-based solar cellsWe developed a framework for predicting the energies and ground state configurations of native point defects, extrinsic dopants and impurities, and defect complexes across zinc blende-phase…Md Habibur Rahman, Maitreyo Biswas, Arun Mannodi-Kanakkithodi·May 24, 2026SaveLearn
High Harmonic Spectroscopy from Lower-Order to Higher-Order Topological InsulatorsOver the past decades, high-harmonic spectroscopy (HHS) has emerged as a powerful tool for all-optical probing of topological properties of solids. There are outstanding questions regarding universal…Bryan Lorenzo, Carlos Batista, Milad Jangjan et al.·May 24, 2026SaveLearn
SPLIT-PINN: Separable Probability Learning Technique via Physics-Informed Neural Networks for High-Dimensional Probabilistic ModelingWe present a probabilistic modeling framework for incorporating small-scale spatial heterogeneity into macroscopic descriptions of material behavior for polycrystalline metallic materials. Spatially…Pouria Behnoudfar, Deekshith Naidu Ponnana, Noah J. Schmelzer et al.·May 23, 2026SaveLearn
Charge dynamics at nitrogen impurities and nitrogen-vacancy centers in diamondThe nitrogen-vacancy (NV) center in diamond is the prototype quantum defect that enables a variety of diamond-based quantum technologies. However, charge-state instability and spectral diffusion,…Chandan Kumar Vishwakarma, J. K. Nangoi, Mark E. Turiansky et al.·May 23, 2026SaveLearn
Proton-electron coupled catalyst for ionomer-free electrochemical energy conversionEfficient electrochemical energy devices are vital to renewable energy technology, yet coordinating the effective flow of electrons, ions, and chemical species continues to be a major challenge. In…Ao Zhang, Ran Wang, Mohammed O. Bazaid et al.·May 23, 2026SaveLearn